ChemSpider 2D Image | 4-Methoxy-2,4-dioxobutanoic acid | C5H6O5

4-Methoxy-2,4-dioxobutanoic acid

  • Molecular FormulaC5H6O5
  • Average mass146.098 Da
  • Monoisotopic mass146.021530 Da
  • ChemSpider ID114176

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Methoxy-2,4-dioxobutanoic acid [ACD/IUPAC Name]
4-Methoxy-2,4-dioxobutansäure [German] [ACD/IUPAC Name]
Acide 4-méthoxy-2,4-dioxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, 2-oxo-, 4-methyl ester [ACD/Index Name]
13192-05-7 [RN]
13287-89-3 [RN]
Butanedioic acid, oxo-, 4-methyl ester
MFCD19229811 [MDL number]
Oxac 4-mees

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03716 [DBID]
CHEBI:16859 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 240.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.6±6.0 kJ/mol
Flash Point: 101.9±16.1 °C
Index of Refraction: 1.450
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -4.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 106.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00522  (Modified Grain method)
    Subcooled liquid VP: 0.0117 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -9.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9249
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3811  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2515  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8522
   Biowin6 (MITI Non-Linear Model):   0.9119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1411
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 7.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  2.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.00184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9548 E-12 cm3/molecule-sec
      Half-Life =    11.203 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.704E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.063  days   
  Kb Half-Life at pH 7:     140.631  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+008  hours   (5.681E+006 days)
    Half-Life from Model Lake : 1.488E+009  hours   (6.198E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000183        269          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr


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